3-[(Trifluoromethyl)thio]benzenamine

C₇H₆F₃NSCAS 369-68-6193.19 g/mol

Open in Covalent MOL file

Alkyl halide Primary amine Sulfide

Properties

Molecular formula: C₇H₆F₃NS
Molar mass: 193.19 g/mol
Exact mass: 193.0173 Da
Boiling point: 108–110 °C (at 5 Torr)
logP: 2.88Crippen estimate
Polar surface area: 26.0 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed95.6% of notifiers
H311 Toxic in contact with skin13.3% of notifiers
H312 Harmful in contact with skin84.4% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled95.6% of notifiers
H335 May cause respiratory irritation91.1% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

369-68-6

SMILES

Nc1cccc(SC(F)(F)F)c1

InChIKey

DENPAKQJZNDKEL-UHFFFAOYSA-N

InChI

InChI=1S/C7H6F3NS/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

9 names

Benzenamine, 3-[(trifluoromethyl)thio]-
Aniline, m-[(trifluoromethyl)thio]-
m-(Trifluoromethylthio)aniline
3-Trifluoromethylthioaniline
3-Aminophenyl trifluoromethyl sulfide
(3-((Trifluoromethyl)thio)phenyl)amine
3-(Trifluoromethylthio)benzenamine
3-Trifluoromethylsulfanylaniline
3-((Trifluoromethyl)thio)aniline

Work with 3-[(Trifluoromethyl)thio]benzenamine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-Bromo-3-[(trifluoromethyl)thio]benzene2252-45-158 % similar 3-(Trifluoromethylthio)phenol3823-40-358 % similar [(Trifluoromethyl)thio]benzene456-56-456 % similar 3-(Methylthio)benzenamine1783-81-953 % similar 3-Chloro-4-[(trifluoromethyl)thio]benzenamine64628-74-653 % similar 3-(Trifluoromethylthio)benzoic acid946-65-649 % similar 3-(Trifluoromethyl)aniline98-16-848 % similar M-Phenylenediamine108-45-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-[(Trifluoromethyl)thio]benzenamine347-55-7 4-[(Trifluoromethyl)thio]benzenamine372-16-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook